GENERAL INFO

Title: 000227421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -654.798240646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6964 0.5989 -2.8603 3.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7953 -88.4056 -85.6701 1.1484 -0.8651 -0.6086

JOB |

Energies

Energy Value Units
SCF Done: -654.798287351 Eh
Zero-point correction 0.273444 Eh
Thermal correction to Energy 0.288296 Eh
Thermal correction to Enthalpy 0.289241 Eh
Thermal correction to Gibbs Free Energy 0.230661 Eh
Sum of electronic and zero-point Energies -654.524843 Eh
Sum of electronic and thermal Energies -654.509991 Eh
Sum of electronic and thermal Enthalpies -654.509047 Eh
Sum of electronic and thermal Free Energies -654.567626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7234 -0.1233 2.9130 3.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6170 -88.5104 -86.2364 0.7640 -1.0788 -0.6985

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